GENERAL INFO

Title: 000252517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -997.370180496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8622 0.2089 1.5279 5.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3981 -78.4125 -85.2774 -0.2179 -1.5006 -0.5120

JOB |

Energies

Energy Value Units
SCF Done: -997.370175185 Eh
Zero-point correction 0.188586 Eh
Thermal correction to Energy 0.199911 Eh
Thermal correction to Enthalpy 0.200855 Eh
Thermal correction to Gibbs Free Energy 0.150101 Eh
Sum of electronic and zero-point Energies -997.181589 Eh
Sum of electronic and thermal Energies -997.170264 Eh
Sum of electronic and thermal Enthalpies -997.169320 Eh
Sum of electronic and thermal Free Energies -997.220074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8893 0.0008 1.4545 5.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4267 -78.3783 -85.2664 0.0068 1.9743 -0.0289

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